WebMO Job Summary

146494: C2H3O(+1) acylium, Natural Bond Orbitals - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C2H3O(1+)
Symmetry C3
Basis 6-31G(d)
RB3LYP Energy -152.923535109 Hartree
Dipole Moment 2.7789 Debye
Server class (147466)
CPU time 5.6 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 153.6330629 5.12464736188
b 9.0751769 0.30271531714
c 9.0751769 0.30271531714

Partial Charges

Atom Symbol Charge
1 C -0.558597  
2 C 0.670015  
3 O -0.110766  
4 H 0.333116  
5 H 0.333116  
6 H 0.333116  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.56307
2 - 2 - -10.65656
3 - 2 - -10.50479
4 - 2 - -1.46431
5 - 2 - -1.08221
6 - 2 - -0.84273
7 - 2 - -0.78166
8 - 2 - -0.78166
9 - 2 - -0.77916
10 - 2 - -0.69332
11 - 2 - -0.69332
12 - 0 - -0.31836
13 - 0 - -0.31836
14 - 0 - -0.16419
15 - 0 - -0.09797
16 - 0 - -0.07303
17 - 0 - -0.07303
18 - 0 - 0.03367
19 - 0 - 0.23728
20 - 0 - 0.23728
21 - 0 - 0.28191
22 - 0 - 0.36198
23 - 0 - 0.36198
24 - 0 - 0.49864
25 - 0 - 0.51695
26 - 0 - 0.58726
27 - 0 - 0.58726
28 - 0 - 0.62475
29 - 0 - 0.717
30 - 0 - 0.717
31 - 0 - 0.75143
32 - 0 - 1.09461
33 - 0 - 1.09461
34 - 0 - 1.11803
35 - 0 - 1.16863
36 - 0 - 1.16863
37 - 0 - 1.43074
38 - 0 - 1.60897
39 - 0 - 1.60897
40 - 0 - 1.66289
41 - 0 - 1.66289
42 - 0 - 1.90346
43 - 0 - 1.93352
44 - 0 - 1.93352
45 - 0 - 2.4857
46 - 0 - 2.4857
47 - 0 - 2.64382
48 - 0 - 2.83078
49 - 0 - 3.73341
50 - 0 - 3.99783
51 - 0 - 4.3566
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.87116  
2 C 0.97249  
3 O -0.19886  
4 H 0.36584  
5 H 0.36584  
6 H 0.36584  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999187622 - -10.380020916
2 C1 Val(2S) 1.182934762 - -0.595880536
3 C1 Ryd(3S) 0.000264069 - 1.200164853
4 C1 Ryd(4S) 0.000007022 - 3.716963955
5 C1 Val(2p) 1.331316615 - -0.413260909
6 C1 Ryd(3p) 0.000428252 - 0.362283058
7 C1 Val(2p) 1.331316616 - -0.413260917
8 C1 Ryd(3p) 0.000428251 - 0.362283000
9 C1 Val(2p) 1.021072446 - -0.400809440
10 C1 Ryd(3p) 0.000956369 - 0.279912688
11 C1 Ryd(3d) 0.000888994 - 1.747343721
12 C1 Ryd(3d) 0.000069496 - 1.610691983
13 C1 Ryd(3d) 0.000069496 - 1.610691951
14 C1 Ryd(3d) 0.000888995 - 1.747343732
15 C1 Ryd(3d) 0.001331192 - 2.060912547
16 C2 Cor(1S) 1.999581006 - -10.536165023
17 C2 Val(2S) 0.881198227 - -0.537594437
18 C2 Ryd(3S) 0.007822635 - 1.039232434
19 C2 Ryd(4S) 0.000388178 - 3.046173838
20 C2 Val(2p) 0.643570810 - -0.427619191
21 C2 Ryd(3p) 0.000351233 - 0.262505963
22 C2 Val(2p) 0.643570875 - -0.427619210
23 C2 Ryd(3p) 0.000351230 - 0.262505326
24 C2 Val(2p) 0.832307500 - -0.186981022
25 C2 Ryd(3p) 0.013277388 - 0.411361119
26 C2 Ryd(3d) 0.000013475 - 1.395807655
27 C2 Ryd(3d) 0.002084387 - 2.095100336
28 C2 Ryd(3d) 0.002084388 - 2.095100326
29 C2 Ryd(3d) 0.000013475 - 1.395807642
30 C2 Ryd(3d) 0.000896280 - 2.844446880
31 O3 Cor(1S) 1.999789044 - -19.269784414
32 O3 Val(2S) 1.700208376 - -1.270537293
33 O3 Ryd(3S) 0.003315120 - 1.873171769
34 O3 Ryd(4S) 0.000008235 - 3.617003010
35 O3 Val(2p) 1.426940634 - -0.612147927
36 O3 Ryd(3p) 0.000173814 - 0.708261861
37 O3 Val(2p) 1.426940602 - -0.612147920
38 O3 Ryd(3p) 0.000173815 - 0.708261718
39 O3 Val(2p) 1.616925631 - -0.688266705
40 O3 Ryd(3p) 0.000678621 - 0.884759560
41 O3 Ryd(3d) 0.000000140 - 1.431230057
42 O3 Ryd(3d) 0.007351062 - 1.544967356
43 O3 Ryd(3d) 0.007351062 - 1.544967347
44 O3 Ryd(3d) 0.000000140 - 1.431230055
45 O3 Ryd(3d) 0.009002757 - 2.345700479
46 H4 Val(1S) 0.633879658 - -0.151463639
47 H4 Ryd(2S) 0.000276898 - 0.380082139
48 H5 Val(1S) 0.633879656 - -0.151463637
49 H5 Ryd(2S) 0.000276898 - 0.380082191
50 H6 Val(1S) 0.633879656 - -0.151463637
51 H6 Ryd(2S) 0.000276898 - 0.380082191

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(21.74%)p3.60(78.18%)d0.00(0.09%) 0.948143995 - -0.426041166
2 BD(1)C2(C1) 2s(60.55%)p0.65(39.43%)d0.00(0.02%) 1.057066165 - -0.486846500
3 BD(1)C1(H4) 1s(26.09%)p2.83(73.86%)d0.00(0.06%) 1.307459219 - -0.460159384
4 BD(1)H4(C1) 4s(100.00%) 0.633879359 - -0.151064094
5 BD(1)C1(H5) 1s(26.09%)p2.83(73.86%)d0.00(0.06%) 1.307459213 - -0.460159377
6 BD(1)H5(C1) 5s(100.00%) 0.633879357 - -0.151064092
7 BD(1)C1(H6) 1s(26.09%)p2.83(73.86%)d0.00(0.06%) 1.307459213 - -0.460159377
8 BD(1)H6(C1) 6s(100.00%) 0.633879357 - -0.151064092
9 BD(1)C2(O3) 2s(39.81%)p1.51(60.09%)d0.00(0.10%) 0.662169459 - -0.204120566
10 BD(1)O3(C2) 3s(44.14%)p1.25(55.34%)d0.01(0.52%) 1.347805791 - -0.906969524
11 BD(2)C2(O3) 2s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.644197114 - -0.421356170
12 BD(2)O3(C2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.434285667 - -0.615181980
13 BD(3)C2(O3) 2s(0.00%)p1.00(99.76%)d0.00(0.24%) 0.644197180 - -0.421356197
14 BD(3)O3(C2) 3s(0.00%)p1.00(99.49%)d0.01(0.51%) 1.434285635 - -0.615181969
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999184982 - -10.380822505
16 CR(1)C2 s(100.00%) 1.999581103 - -10.536342921
17 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999787559 - -19.271181526
18 LP(1)O3 s(55.91%)p0.79(44.00%)d0.00(0.09%) 1.980481100 - -1.046490235
19 RY*(1)C1 s(38.31%)p1.47(56.32%)d0.14(5.36%) 0.000567191 - 0.764825044
20 RY*(2)C1 s(0.00%)p1.00(81.39%)d0.23(18.61%) 0.000392161 - 0.642877526
21 RY*(3)C1 s(0.00%)p1.00(81.39%)d0.23(18.61%) 0.000392162 - 0.642877392
22 RY*(4)C1 s(17.81%)p1.80(31.99%)d2.82(50.20%) 0.000095607 - 1.358217551
23 RY*(5)C1 s(43.99%)p0.27(11.71%)d1.01(44.30%) 0.000001555 - 1.411781618
24 RY*(6)C1 s(0.00%)p1.00(2.11%)d46.50(97.89%) -0.000000000 - 1.679597174
25 RY*(7)C1 s(0.00%)p1.00(17.21%)d4.81(82.79%) 0.000000000 - 1.399826577
26 RY*(8)C1 s(0.00%)p1.00(16.57%)d5.03(83.43%) -0.000000000 - 1.394886626
27 RY*(9)C1 s(0.00%)p1.00(1.47%)d67.13(98.53%) -0.000000000 - 1.674657458
28 RY*(10)C1 s(99.89%)p0.00(0.09%)d0.00(0.02%) 0.000004899 - 3.713153613
29 RY*(1)C2 s(22.35%)p3.47(77.62%)d0.00(0.03%) 0.015609443 - 0.340378052
30 RY*(2)C2 s(0.00%)p1.00(20.98%)d3.77(79.02%) 0.001822790 - 1.680121295
31 RY*(3)C2 s(0.00%)p1.00(20.98%)d3.77(79.02%) 0.001822787 - 1.680123669
32 RY*(4)C2 s(82.94%)p0.15(12.32%)d0.06(4.74%) 0.000983699 - 0.934177644
33 RY*(5)C2 s(69.88%)p0.15(10.15%)d0.29(19.98%) 0.000048052 - 3.538456823
34 RY*(6)C2 s(24.46%)p0.02(0.40%)d3.07(75.14%) 0.000013292 - 2.494771257
35 RY*(7)C2 s(0.00%)p1.00(79.10%)d0.26(20.90%) -0.000000000 - 0.668610515
36 RY*(8)C2 s(0.00%)p1.00(79.10%)d0.26(20.90%) 0.000000000 - 0.668614921
37 RY*(9)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000000000 - 1.398414704
38 RY*(10)C2 s(0.00%)p1.00(0.16%)d99.99(99.84%) -0.000000000 - 1.398416111
39 RY*(1)O3 s(77.29%)p0.26(19.90%)d0.04(2.81%) 0.001729790 - 1.873034082
40 RY*(2)O3 s(0.00%)p1.00(97.98%)d0.02(2.02%) 0.000179983 - 0.751213844
41 RY*(3)O3 s(0.00%)p1.00(97.98%)d0.02(2.02%) 0.000179984 - 0.751213677
42 RY*(4)O3 s(21.94%)p2.08(45.56%)d1.48(32.50%) 0.000107442 - 1.316535605
43 RY*(5)O3 s(98.75%)p0.01(0.67%)d0.01(0.59%) 0.000003386 - 3.535874237
44 RY*(6)O3 s(1.97%)p17.50(34.53%)d32.18(63.50%) 0.000012715 - 1.991243767
45 RY*(7)O3 s(0.00%)p1.00(2.46%)d39.67(97.54%) 0.000000000 - 1.505521466
46 RY*(8)O3 s(0.00%)p1.00(2.46%)d39.67(97.54%) -0.000000000 - 1.505521436
47 RY*(9)O3 s(0.00%)p1.00(0.07%)d99.99(99.93%) 0.000000000 - 1.430758015
48 RY*(10)O3 s(0.00%)p1.00(0.07%)d99.99(99.93%) -0.000000000 - 1.430758058
49 RY*(1)H4 s(100.00%) 0.000277197 - 0.379682594
50 RY*(1)H5 s(100.00%) 0.000277197 - 0.379682646
51 RY*(1)H6 s(100.00%) 0.000277197 - 0.379682646

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.998091713 - -1.049420858
2 BD(1)C1-H4 3, 4 1.937084308 - -0.793828667
3 BD(1)C1-H5 5, 6 1.937084299 - -0.793828665
4 BD(1)C1-H6 7, 8 1.937084299 - -0.793828665
5 BD(1)C2-O3 9, 10 1.999314490 - -1.570540255
6 BD(2)C2-O3 11, 12 1.995960783 - -0.761153019
7 BD(3)C2-O3 13, 14 1.995960783 - -0.761153014
8 CR(1)C1 15 1.999184982 - -10.380822505
9 CR(1)C2 16 1.999581103 - -10.536342921
10 CR(1)O3 17 1.999787558 - -19.271181516
11 LP(1)O3 18 1.980481099 - -1.046490234
12 RY*(1)C1 19 0.000567191 - 0.764825044
13 RY*(2)C1 20 0.000392161 - 0.642877526
14 RY*(3)C1 21 0.000392162 - 0.642877392
15 RY*(4)C1 22 0.000095607 - 1.358217551
16 RY*(5)C1 23 0.000001555 - 1.411781618
17 RY*(6)C1 24 0.000000000 - 1.679597174
18 RY*(7)C1 25 0.000000000 - 1.399826577
19 RY*(8)C1 26 -0.000000000 - 1.394886626
20 RY*(9)C1 27 -0.000000000 - 1.674657458
21 RY*(10)C1 28 0.000004899 - 3.713153613
22 RY*(1)C2 29 0.015609443 - 0.340378052
23 RY*(2)C2 30 0.001822790 - 1.680121295
24 RY*(3)C2 31 0.001822787 - 1.680123669
25 RY*(4)C2 32 0.000983699 - 0.934177644
26 RY*(5)C2 33 0.000048052 - 3.538456823
27 RY*(6)C2 34 0.000013292 - 2.494771257
28 RY*(7)C2 35 -0.000000000 - 0.668610515
29 RY*(8)C2 36 0.000000000 - 0.668614921
30 RY*(9)C2 37 0.000000000 - 1.398414704
31 RY*(10)C2 38 -0.000000000 - 1.398416111
32 RY*(1)O3 39 0.001729790 - 1.873034082
33 RY*(2)O3 40 0.000179983 - 0.751213844
34 RY*(3)O3 41 0.000179984 - 0.751213677
35 RY*(4)O3 42 0.000107442 - 1.316535605
36 RY*(5)O3 43 0.000003386 - 3.535874237
37 RY*(6)O3 44 0.000012715 - 1.991243767
38 RY*(7)O3 45 0.000000000 - 1.505521466
39 RY*(8)O3 46 -0.000000000 - 1.505521436
40 RY*(9)O3 47 0.000000000 - 1.430758015
41 RY*(10)O3 48 0.000000000 - 1.430758058
42 RY*(1)H4 49 0.000277197 - 0.379682594
43 RY*(1)H5 50 0.000277197 - 0.379682646
44 RY*(1)H6 51 0.000277197 - 0.379682646
45 BD*(1)C1-C2 0.007118447 - 0.136533193
46 BD*(1)C1-H4 0.004254270 - 0.182605189
47 BD*(1)C1-H5 0.004254271 - 0.182605197
48 BD*(1)C1-H6 0.004254271 - 0.182605197
49 BD*(1)C2-O3 0.010660760 - 0.459450165
50 BD*(2)C2-O3 0.082521998 - -0.275385131
51 BD*(3)C2-O3 0.082522032 - -0.275385153

Quote

WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978